Evaluating Electronic Couplings for Excited State Charge Transfer Based on Maximum Occupation Method ΔSCF Quasi-Adiabatic States

被引：17

作者：

Liu, Junzi ^{[1
]}

Zhang, Yong ^{[2
]}

Bao, Peng ^{[1
]}

Yi, Yuanping ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China

[2] Synfuels China, Beijing 101407, Peoples R China

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2017年 / 13卷 / 02期

基金：

中国国家自然科学基金;

关键词：

DENSITY-FUNCTIONAL THEORY; DIABATIC STATES; BLOCK DIAGONALIZATION; MATRIX-ELEMENTS; PROGRAM PACKAGE; MULLIKEN-HUSH; RECOMBINATION; ENERGIES; FOURFOLD; ORBITALS;

D O I：

10.1021/acs.jctc.6b01161

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Electronic couplings of charge-transfer states with the ground state and localized excited states at the donor/acceptor interface are crucial parameters for controlling the dynamics of exciton dissociation and charge recombination processes in organic solar cells. Here we propose a quasi-adiabatic state approach to evaluate electronic couplings through combining maximum occupation method (mom)-Delta SCF and state diabatization schemes. Compared with time-dependent density functional theory (TDDFT) using global hybrid functional, mom-Delta SCF is superior to estimate the excitation energies of charge-transfer states; moreover it can also provide good excited electronic state for property calculation. Our approach is hence reliable to evaluate electronic couplings for excited state electron transfer processes, which is demonstrated by calculations on a typical organic photovoltaic system, oligothiophene/perylenediimide complex.

引用

页码：843 / 851

页数：9